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Density functional theoretical study of Cun, Aln (n = 4–31) and copper doped aluminum clusters: Electronic properties and reactivity with atomic oxygen

Lacaze-Dufaure, Corinne and Blanc, Christine and Mankowski, Georges and Mijoule, Claude Density functional theoretical study of Cun, Aln (n = 4–31) and copper doped aluminum clusters: Electronic properties and reactivity with atomic oxygen. (2007) Surface Science, vol. 601 (n° 6). pp. 1544-1553. ISSN 0039-6028

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Official URL: http://dx.doi.org/10.1016/j.susc.2007.01.015

Abstract

A DFT study of the electronic properties of copper doped aluminum clusters and their reactivity with atomic oxygen is reported. Firstly we performed calculations for the pure Cun and Aln (n = 4, 9, 10, 13, 25 and 31) clusters and we determined their atomization energy for some frozen conformations at the B3PW91 level. The calculated work functions and M–M (M = Cu, Al) bond energies of the largest clusters are comparable with experimental data. Secondly, we focused our attention on the change of the electronic properties of the systems upon the substitution of an Al atom by a Cu one. This latter stabilizes the system as the atomization energy of the 31- atoms cluster increases of 0.31 eV when the substitution is done on the surface and of 1.18 eV when it is done inside the cluster. We show that the electronic transfer from the Al cluster to the Cu atom located at the surface is large (equal to 0.7 e) while it is negligible when Cu is inserted in the Aln cluster. Moreover, the DOS of the Al31 and Al30Cu systems are compared. Finally, the chemisorption energies of atomic oxygen in threefold sites of the Al31, Cu31 and Al30Cu clusters are calculated and discussed. We show that the chemisorption energy of O is decreasing on the bimetallic systems compared to the pure aluminum cluster.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at Surface Science website : http://www.sciencedirect.com/science/journal/00396028
Audience (journal):International peer-reviewed journal
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Institution: Université de Toulouse > Institut National Polytechnique de Toulouse - INPT
Université de Toulouse > Université Paul Sabatier-Toulouse III - UPS
French research institutions > Centre National de la Recherche Scientifique - CNRS
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Deposited By: Celine Cabaup
Deposited On:04 May 2009 14:29

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